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CHEMBRIDGE-ZINC00534998

 MMsINC code: MMs00631484
Type: Neutral
Formula: C16H11F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1)-c1ccc(O)cc1O
InChI:   InChI=1/C16H11F3N2O2/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(20-21-15)11-7-6-10(22)8-12(11)23/h1-8,22-23H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.27 g/mol  logS: -5.12805  SlogP: 4.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14037  Sterimol/B1: 2.54171  Sterimol/B2: 3.35005  Sterimol/B3: 3.73083
  Sterimol/B4: 8.48456  Sterimol/L: 12.6024 
 
 Surface and Volume Properties
  Accessible surface: 496.167  Positive charged surface: 250.606  Negative charged surface: 245.561  Volume: 267
  Hydrophobic surface: 256.719  Hydrophilic surface: 239.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.